6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

C23H19BrF4N2O2 — CID 68797252

IUPAC6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCC1NC(Cc2ccc(Br)cc2)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O
InChIInChI=1S/C23H19BrF4N2O2/c1-12-22(2,21(31)32)20(16-8-7-15(25)10-18(16)23(26,27)28)17(11-29)19(30-12)9-13-3-5-14(24)6-4-13/h3-8,10,12,20,30H,9H2,1-2H3,(H,31,32)
InChIKeyDYQYZYCJATUKSU-UHFFFAOYSA-N
MW511.31 g/mol
LogP5.79
Rot. Bonds4

About 6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid

6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (PubChem CID 68797252) has the molecular formula C23H19BrF4N2O2 and a molecular weight of 511.31 g/mol. Its IUPAC name is 6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
PubChem CID68797252
Molecular FormulaC23H19BrF4N2O2
Molecular Weight511.31 g/mol
Exact Mass510.06
IUPAC Name6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
SMILESCC1NC(Cc2ccc(Br)cc2)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O
InChIInChI=1S/C23H19BrF4N2O2/c1-12-22(2,21(31)32)20(16-8-7-15(25)10-18(16)23(26,27)28)17(11-29)19(30-12)9-13-3-5-14(24)6-4-13/h3-8,10,12,20,30H,9H2,1-2H3,(H,31,32)
InChIKeyDYQYZYCJATUKSU-UHFFFAOYSA-N
XLogP5.79
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.31
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid (CID 68797252) is 6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is CC1NC(Cc2ccc(Br)cc2)=C(C#N)C(c2ccc(F)cc2C(F)(F)F)C1(C)C(=O)O.
What is the InChIKey of 6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
The InChIKey is DYQYZYCJATUKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF4N2O2/c1-12-22(2,21(31)32)20(16-8-7-15(25)10-18(16)23(26,27)28)17(11-29)19(30-12)9-13-3-5-14(24)6-4-13/h3-8,10,12,20,30H,9H2,1-2H3,(H,31,32).
What are the key properties of 6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid?
6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid has a molecular weight of 511.31 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)methyl]-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,3-dimethyl-2,4-dihydro-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 68797252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).